DOI: 10.1063/5.0017697
Abstract:

We report a large set of state-to-state rate constants for the H + HD reactive collision, using Quasi-Classical Trajectory (QCT) simulations on the accurate H$_3$ global potential energy surface of Mielke {\it et al.} [J. Chem. Phys. \textbf{116}, 4142 (2002)]. High relative collision energies (up to $\approx 56,000$~K) and high rovibrational levels of HD (up to $\approx 50,000$~K), relevant to various non thermal equilibrium astrophysical media, are considered. We have validated the accuracy of our QCT calculations with a new efficient adaptation of the MCTDH method to compute the reaction probability of a specific reactive channel.